Skip to content

Pull requests: pyscf/pyscf

New pull request New
14 Open 1,215 Closed
14 Open 1,215 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Update GTH basis set and pseudo potential databases
#3131 opened Feb 17, 2026 by sunqm Loading…
Skips printing of velocity and magnetic dipole moments when ECP detected
#3130 opened Feb 16, 2026 by jevandezande Loading…
1
1
Add ASE band structure interface
#3128 opened Feb 16, 2026 by sunqm Loading…
Add PBC lo + Refactor molecular lo
#3127 opened Feb 15, 2026 by hongzhouye Loading…
9
Add DF complex RCCSD
#3114 opened Feb 4, 2026 by RHSong Loading…
3
Fix XYZ file parse; close #3103
#3104 opened Jan 24, 2026 by erwan-privat Loading…
4
WIP Faster SGX and SGX Gradients
#3076 opened Dec 17, 2025 by kylebystrom • Draft
Change default breaksym to False in _from_rhf_init_dm to improve GHF convergence
#3057 opened Nov 21, 2025 by puzhichen Loading…
4
Update boys.py
#2497 opened Nov 4, 2024 by peggjt Loading…
1
Use the logger instead of stderr for warnings in the pbc modules
#2316 opened Jul 12, 2024 by william-dawson Loading…
9
fixing frozen for FNO
#2021 opened Jan 11, 2024 by hongzhouye • Draft
9
Add DCSD
#1858 opened Sep 11, 2023 by verena-neufeld • Draft
4
Use normalized error basis in DIIS
#1124 opened Dec 8, 2021 by susilehtola Loading…
8
WIP: implement the superposition of fitted atomic potentials guess
#566 opened Mar 24, 2020 by susilehtola Loading…
1
ProTip! Adding no:label will show everything without a label.